(2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2-methylpropanoate

C31H44O6 — CID 20771688

IUPAC(2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2-methylpropanoate
SMILESCC(OC1CC2CC1C1CCCC21)C1C(=O)OC(=O)C1C(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C31H44O6/c1-15(35-24-14-18-13-23(24)22-7-5-6-21(18)22)25-26(28(33)36-27(25)32)30(2,3)29(34)37-31(4)19-9-16-8-17(11-19)12-20(31)10-16/h15-26H,5-14H2,1-4H3
InChIKeyUQMOYIVIGVBGGF-UHFFFAOYSA-N
MW512.69 g/mol
LogP5.32
Rot. Bonds6

About (2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2-methylpropanoate

(2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2-methylpropanoate (PubChem CID 20771688) has the molecular formula C31H44O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2-methylpropanoate
PubChem CID20771688
Molecular FormulaC31H44O6
Molecular Weight512.69 g/mol
Exact Mass512.31
IUPAC Name(2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2-methylpropanoate
SMILESCC(OC1CC2CC1C1CCCC21)C1C(=O)OC(=O)C1C(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C31H44O6/c1-15(35-24-14-18-13-23(24)22-7-5-6-21(18)22)25-26(28(33)36-27(25)32)30(2,3)29(34)37-31(4)19-9-16-8-17(11-19)12-20(31)10-16/h15-26H,5-14H2,1-4H3
InChIKeyUQMOYIVIGVBGGF-UHFFFAOYSA-N
XLogP5.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2-methylpropanoate?
The IUPAC name of (2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2-methylpropanoate (CID 20771688) is (2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2-methylpropanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2-methylpropanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2-methylpropanoate is CC(OC1CC2CC1C1CCCC21)C1C(=O)OC(=O)C1C(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2-methylpropanoate?
The InChIKey is UQMOYIVIGVBGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O6/c1-15(35-24-14-18-13-23(24)22-7-5-6-21(18)22)25-26(28(33)36-27(25)32)30(2,3)29(34)37-31(4)19-9-16-8-17(11-19)12-20(31)10-16/h15-26H,5-14H2,1-4H3.
What are the key properties of (2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2-methylpropanoate?
(2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2-methylpropanoate has a molecular weight of 512.69 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2-methylpropanoate is sourced from PubChem (CID 20771688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).